GENERAL INFO

Title: coumoxystrobin_CONF83_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422893
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C13 1.348894
O1 C14 1.355183
O2 C18 1.341309
O2 C21 1.414967
O3 C14 1.209470
O4 C29 1.329673
O4 C31 1.423674
O5 C30 1.323145
O5 C32 1.422685
O6 C29 1.213241
C7 H34 1.091560
C7 C8 1.504111
C7 H33 1.090459
C7 C9 1.532196
C8 C14 1.454244
C8 C10 1.360269
C9 H36 1.094507
C9 H35 1.094921
C9 C12 1.523263
C10 C15 1.493929
C10 C11 1.445794
C11 C16 1.403496
C11 C13 1.389537
C12 C20 1.521313
C12 H38 1.093776
C12 H37 1.094397
C13 C17 1.387640
C15 H41 1.085636
C15 H39 1.091270
C15 H40 1.092124
C16 H42 1.081503
C16 C19 1.373579
C17 C18 1.385495
C17 H43 1.081245
C18 C19 1.402845
C19 H44 1.082504
C20 H45 1.091905
C20 H46 1.091109
C20 H47 1.092113
C21 H49 1.095364
C21 C22 1.510516
C21 H48 1.091378
C22 C24 1.392740
C22 C23 1.401223
C23 C26 1.481018
C23 C25 1.395779
C24 H50 1.084158
C24 C27 1.384845
C25 H51 1.082980
C25 C28 1.385000
C26 C29 1.464403
C26 C30 1.345773
C27 C28 1.386580
C27 H52 1.082318
C28 H53 1.082373
C30 H54 1.087460
C31 H56 1.087091
C31 H57 1.090564
C31 H55 1.090562
C32 H60 1.091831
C32 H58 1.087508
C32 H59 1.091556

Solvation input

CPCM Dielectric -0.04556301Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.13453882 Eh
Nuclear Repulsion 3389.12978956 Eh
Electronic Energy -4848.26432838 Eh
One Electron Energy -8729.43123310 Eh
Two Electron Energy 3881.16690472 Eh
Potential Energy -2911.98700102 Eh
Kinetic Energy 1452.85246220 Eh
Virial Ratio 2.00432396
Dispersion correction -0.037028574 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.41450 -23.66863 -0.25413
y -17.39055 16.67970 -0.71085
z 2.30274 -0.56193 1.74082
μ [Debye] 4.82294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13453882 Eh
Final Single Point Energy -1459.17156739
CPCM Dielectric -0.04556301 Eh
Nuclear Repulsion 3389.12978956 Eh
Dispersion correction -0.037028574 Eh

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